ergo
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Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label(). More...
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Functions | |
int | get_charge_int_from_atom_label (const char *atomLabel) |
int | get_atom_label_from_charge_int (int charge, char *atomLabelString, size_t bufferSize) |
Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label().
int get_atom_label_from_charge_int | ( | int | charge, |
char * | atomLabelString, | ||
size_t | bufferSize | ||
) |
References charge, kMaxNoOfAtomTypes, and setupLabelList().
Referenced by SCF_restricted::create_gabedit_file(), and SCF_unrestricted::create_gabedit_file().
int get_charge_int_from_atom_label | ( | const char * | atomLabel | ) |
References kMaxNoOfAtomTypes, and setupLabelList().
Referenced by es_add_atom(), and readMoleculeFileInXyzFormat().